[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone

C25H29N3O3S2 — CID 27782534

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H29N3O3S2/c1-18-9-10-20(17-23(18)33(30,31)28-13-5-2-6-14-28)25(29)27-15-11-19(12-16-27)24-26-21-7-3-4-8-22(21)32-24/h3-4,7-10,17,19H,2,5-6,11-16H2,1H3
InChIKeyJTEHNQTVPZYKJS-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.80
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 27782534) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID27782534
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H29N3O3S2/c1-18-9-10-20(17-23(18)33(30,31)28-13-5-2-6-14-28)25(29)27-15-11-19(12-16-27)24-26-21-7-3-4-8-22(21)32-24/h3-4,7-10,17,19H,2,5-6,11-16H2,1H3
InChIKeyJTEHNQTVPZYKJS-UHFFFAOYSA-N
XLogP4.80
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9218663
1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568292
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 45426942
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 23853309
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 119563638
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 40797596
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16857441
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 25485731
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353985

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone (CID 27782534) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone is Cc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is JTEHNQTVPZYKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-18-9-10-20(17-23(18)33(30,31)28-13-5-2-6-14-28)25(29)27-15-11-19(12-16-27)24-26-21-7-3-4-8-22(21)32-24/h3-4,7-10,17,19H,2,5-6,11-16H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 483.66 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 27782534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).